[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate

C25H39NO3 — CID 176730257

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate
SMILES[2H]C([2H])([2H])[C@H](CCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C25H39NO3/c1-18(2)22-16-15-19(3)17-23(22)29-24(27)14-10-5-7-11-20(4)26-25(28)21-12-8-6-9-13-21/h6,8-9,12-13,18-20,22-23H,5,7,10-11,14-17H2,1-4H3,(H,26,28)/t19-,20-,22+,23-/m1/s1/i4D3
InChIKeyYAJGWGDNUODHSW-XTAXJQNASA-N
MW404.61 g/mol
LogP5.76
Rot. Bonds11

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate (PubChem CID 176730257) has the molecular formula C25H39NO3 and a molecular weight of 404.61 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate
PubChem CID176730257
Molecular FormulaC25H39NO3
Molecular Weight404.61 g/mol
Exact Mass404.31
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate
SMILES[2H]C([2H])([2H])[C@H](CCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C25H39NO3/c1-18(2)22-16-15-19(3)17-23(22)29-24(27)14-10-5-7-11-20(4)26-25(28)21-12-8-6-9-13-21/h6,8-9,12-13,18-20,22-23H,5,7,10-11,14-17H2,1-4H3,(H,26,28)/t19-,20-,22+,23-/m1/s1/i4D3
InChIKeyYAJGWGDNUODHSW-XTAXJQNASA-N
XLogP5.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate with MolForge

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Related Compounds

(1S,2S,5S)2-(4-Glutaridylbenzyl)-5-phenyl-1-cyclohexanol
CID 444394
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-benzoyl-phenylalanine methyl ester
CID 569674
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5039727
trans-methyl (1R,2R)-2-[(R)-benzamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247333
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
L-Phenylalanine, N-benzoyl-, methyl ester
CID 684239
1,1-Dimethyl-2-phenylcarboxamidoheptanoic anhydride
CID 44354936
1,1-Dimethyl-2-phenylcarboxamidooctanoic anhydride
CID 44355072
1,1-Dimethyl-2-phenylcarboxamidononanoic anhydride
CID 44355083
Ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127040017

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate (CID 176730257) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate is [2H]C([2H])([2H])[C@H](CCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate?
The InChIKey is YAJGWGDNUODHSW-XTAXJQNASA-N. The full InChI is InChI=1S/C25H39NO3/c1-18(2)22-16-15-19(3)17-23(22)29-24(27)14-10-5-7-11-20(4)26-25(28)21-12-8-6-9-13-21/h6,8-9,12-13,18-20,22-23H,5,7,10-11,14-17H2,1-4H3,(H,26,28)/t19-,20-,22+,23-/m1/s1/i4D3.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate has a molecular weight of 404.61 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (7R)-7-benzamido-8,8,8-trideuteriooctanoate is sourced from PubChem (CID 176730257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).